4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide

C15H20N4OS2 — CID 3191997

IUPAC4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H20N4OS2/c1-20-11-6-16-14(21)18-7-9-19(10-8-18)15-17-12-4-2-3-5-13(12)22-15/h2-5H,6-11H2,1H3,(H,16,21)
InChIKeyXZHOBCRTZDRRKU-UHFFFAOYSA-N
MW336.49 g/mol
LogP1.94
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 3191997) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID3191997
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H20N4OS2/c1-20-11-6-16-14(21)18-7-9-19(10-8-18)15-17-12-4-2-3-5-13(12)22-15/h2-5H,6-11H2,1H3,(H,16,21)
InChIKeyXZHOBCRTZDRRKU-UHFFFAOYSA-N
XLogP1.94
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methabenzthiazuron
CID 29216
Benzthiazuron
CID 16007
2-Piperazin-1-yl-1,3-benzothiazole
CID 592122
N-Methylbenzothiazol-2-amine
CID 28160
Bentaluron
CID 4408229
2-(4-Morpholinyl)benzothiazole
CID 77901
N-2-Benzothiazolyl-N'-butylurea
CID 99178
N-((tetrahydrofuran-2-yl)methyl)benzo[d]thiazol-2-amine
CID 3761548
5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
3-(1,3-Benzothiazol-2-yl)-1,1-dimethylthiourea
CID 946666
1-(1,3-Benzothiazol-2-yl)-3-propylurea
CID 2130250
N-(6-Chloro-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 6489804

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 3191997) is 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is XZHOBCRTZDRRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-20-11-6-16-14(21)18-7-9-19(10-8-18)15-17-12-4-2-3-5-13(12)22-15/h2-5H,6-11H2,1H3,(H,16,21).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 336.49 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3191997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).